Detailed information for compound 955535

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 563.509 | Formula: C29H25NO11
  • H donors: 0 H acceptors: 4 LogP: 4.24 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1cc(cc(c1OC)OC)[C@H]1[C@H]2C(=O)OC[C@@H]2[C@H](c2c1cc1OCOc1c2)OC(=O)c1ccc(cc1)[N+](=O)[O-]
  • InChi: 1S/C29H25NO11/c1-35-22-8-15(9-23(36-2)27(22)37-3)24-17-10-20-21(40-13-39-20)11-18(17)26(19-12-38-29(32)25(19)24)41-28(31)14-4-6-16(7-5-14)30(33)34/h4-11,19,24-26H,12-13H2,1-3H3/t19-,24+,25-,26-/m0/s1
  • InChiKey: HJAZXCVFEYGDKG-JYVYKJRCSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis tar DNA binding protein 0.0814 0.3009 0.5335
Echinococcus multilocularis expressed protein 0.0064 0.0127 0.0187
Trichomonas vaginalis CAMK family protein kinase 0.0107 0.0292 0.2105
Loa Loa (eye worm) latrophilin receptor protein 2 0.0818 0.3021 0.3005
Brugia malayi guanine nucleotide-binding protein alpha-3 subunit, putative 0.0064 0.0127 0.0105
Echinococcus multilocularis smad 0.0179 0.057 0.0978
Brugia malayi guanine nucleotide-binding protein G-o protein alpha subunit 0.0064 0.0127 0.0105
Echinococcus multilocularis isocitrate dehydrogenase 0.0225 0.0744 0.1289
Echinococcus multilocularis dna polymerase eta 0.0044 0.005 0.0049
Trypanosoma brucei PAB1-binding protein , putative 0.0208 0.0681 0.9091
Trichomonas vaginalis glutaminase, putative 0.031 0.1072 1
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0225 0.0744 1
Loa Loa (eye worm) GTP-binding regulatory protein alpha chain 0.0064 0.0127 0.0105
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0225 0.0744 0.1086
Loa Loa (eye worm) hypothetical protein 0.0099 0.0262 0.024
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0093 0.024 0.0388
Loa Loa (eye worm) nuclear factor I 0.0099 0.0262 0.024
Echinococcus multilocularis guanine nucleotide binding protein subunit 0.0064 0.0127 0.0187
Trichomonas vaginalis CAMK family protein kinase 0.0107 0.0292 0.2105
Schistosoma mansoni Smad4 0.008 0.0189 0.025
Echinococcus granulosus gtp binding protein I alpha 1subunit 0.0064 0.0127 0.0187
Brugia malayi MH1 domain containing protein 0.0179 0.057 0.0549
Loa Loa (eye worm) G protein alpha subunit 3 0.0064 0.0127 0.0105
Trichomonas vaginalis GTP-binding protein alpha subunit, gna, putative 0.0064 0.0127 0.0434
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0818 0.3021 0.5356
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0818 0.3021 0.5356
Brugia malayi MH1 domain containing protein 0.0099 0.0262 0.024
Entamoeba histolytica hypothetical protein 0.0071 0.0152 0.15
Schistosoma mansoni tar DNA-binding protein 0.0814 0.3009 0.4496
Echinococcus multilocularis guanine nucleotide binding protein (G protein) 0.0064 0.0127 0.0187
Entamoeba histolytica serine/threonine protein kinase, putative 0.0107 0.0292 1
Echinococcus multilocularis mothers against decapentaplegic 5 0.0179 0.057 0.0978
Schistosoma mansoni tar DNA-binding protein 0.0814 0.3009 0.4496
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0818 0.3021 0.3005
Trichomonas vaginalis GTP-binding protein (O) alpha subunit, gnao, putative 0.0064 0.0127 0.0434
Trichomonas vaginalis CAMK family protein kinase 0.0107 0.0292 0.2105
Trypanosoma brucei polo-like protein kinase 0.0107 0.0292 0.3488
Loa Loa (eye worm) MH2 domain-containing protein 0.2634 1 1
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0107 0.0292 0.027
Echinococcus granulosus mothers against decapentaplegic 2 0.008 0.0189 0.0297
Brugia malayi MH1 domain containing protein 0.0099 0.0262 0.024
Trichomonas vaginalis CAMK family protein kinase 0.0107 0.0292 0.2105
Brugia malayi N-terminal motif family protein 0.0751 0.2766 0.2749
Schistosoma mansoni smad1 5 8 and 0.0179 0.057 0.0824
Trichomonas vaginalis GTP-binding protein alpha subunit, gna, putative 0.0064 0.0127 0.0434
Onchocerca volvulus 0.0453 0.1621 0.5828
Loa Loa (eye worm) heterotrimeric G protein alpha subunit 0.0064 0.0127 0.0105
Echinococcus multilocularis geminin 0.0333 0.116 0.2031
Trichomonas vaginalis GTP-binding protein (q) alpha-11 subunit, gna11, putative 0.0064 0.0127 0.0434
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.2584 0.9806 0.9805
Leishmania major hypothetical protein, conserved 0.0208 0.0681 0.9153
Brugia malayi Isocitrate dehydrogenase 0.0225 0.0744 0.0723
Echinococcus granulosus dna polymerase eta 0.0044 0.005 0.0049
Echinococcus granulosus guanine nucleotide binding protein G protein 0.0064 0.0127 0.0187
Loa Loa (eye worm) hypothetical protein 0.008 0.0189 0.0167
Loa Loa (eye worm) hypothetical protein 0.0064 0.0127 0.0105
Onchocerca volvulus Mothers against decapentaplegic homolog 0.008 0.0189 0.0606
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.1494 0.5621 1
Brugia malayi Latrophilin receptor protein 2 0.0818 0.3021 0.3005
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.1494 0.5621 1
Brugia malayi MH2 domain containing protein 0.0179 0.057 0.0549
Brugia malayi hypothetical protein 0.0064 0.0127 0.0105
Trichomonas vaginalis G protein (olf) alpha subunit, gnal, putative 0.0064 0.0127 0.0434
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0225 0.0744 0.1289
Echinococcus granulosus expressed protein 0.0064 0.0127 0.0187
Schistosoma mansoni hypothetical protein 0.0818 0.3021 0.4514
Echinococcus multilocularis GPCR, family 2 0.0818 0.3021 0.5356
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0071 0.0152 0.0231
Toxoplasma gondii hypothetical protein 0.0037 0.0023 0.0306
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0818 0.3021 0.5356
Loa Loa (eye worm) hypothetical protein 0.0064 0.0127 0.0105
Loa Loa (eye worm) MH2 domain-containing protein 0.008 0.0189 0.0167
Brugia malayi Guanine nucleotide-binding protein alpha-12 subunit, putative 0.0064 0.0127 0.0105
Loa Loa (eye worm) guanine nucleotide-binding protein alpha-6 subunit 0.0064 0.0127 0.0105
Schistosoma mansoni trimeric G-protein alpha o subunit 0.0064 0.0127 0.0157
Brugia malayi Smad1 0.0179 0.057 0.0549
Brugia malayi hypothetical protein 0.0135 0.0398 0.0376
Echinococcus granulosus mothers against decapentaplegic 5 0.0179 0.057 0.0978
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0107 0.0292 0.0482
Brugia malayi mothers against decapentaplegic homolog 3 0.008 0.0189 0.0167
Brugia malayi serine/threonine-protein kinase plk-2 0.0107 0.0292 0.027
Trypanosoma cruzi polo-like protein kinase, putative 0.0107 0.0292 0.3929
Schistosoma mansoni hypothetical protein 0.0818 0.3021 0.4514
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0225 0.0744 0.1289
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0225 0.0744 0.1289
Trypanosoma cruzi PAB1-binding protein , putative 0.0208 0.0681 0.9153
Schistosoma mansoni glutaminase 0.031 0.1072 0.158
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0107 0.0292 0.0482
Schistosoma mansoni GTP-binding protein (I) alpha-1subunit gnai1 0.0064 0.0127 0.0157
Toxoplasma gondii isocitrate dehydrogenase 0.0225 0.0744 1
Schistosoma mansoni smad1 5 8 and 0.0179 0.057 0.0824
Leishmania major DNA polymerase eta, putative 0.0044 0.005 0.0677
Schistosoma mansoni GTP-binding protein (I) alpha-2 subunit gnai2 0.0064 0.0127 0.0157
Loa Loa (eye worm) hypothetical protein 0.2584 0.9806 0.9805
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.1494 0.5621 0.8428
Brugia malayi TAR-binding protein 0.0814 0.3009 0.2993
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0107 0.0292 0.3929
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0814 0.3009 0.2993
Trichomonas vaginalis GTP-binding protein (z) alpha subunit, gnaz, putative 0.0064 0.0127 0.0434
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.1494 0.5621 0.8428
Entamoeba histolytica hypothetical protein 0.0071 0.0152 0.15
Schistosoma mansoni tar DNA-binding protein 0.0814 0.3009 0.4496
Brugia malayi isocitrate dehydrogenase 0.0225 0.0744 0.0723
Onchocerca volvulus Serine\/threonine kinase homolog 0.0107 0.0292 0.0983
Echinococcus multilocularis guanine nucleotide binding protein subunit 0.0064 0.0127 0.0187
Loa Loa (eye worm) pigment dispersing factor receptor c 0.2584 0.9806 0.9805
Entamoeba histolytica hypothetical protein 0.0071 0.0152 0.15
Brugia malayi Guanine nucleotide-binding protein alpha-3 subunit, putative 0.0064 0.0127 0.0105
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0225 0.0744 1
Loa Loa (eye worm) hypothetical protein 0.0064 0.0127 0.0105
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0179 0.057 0.0824
Schistosoma mansoni smad1 5 8 and 0.0179 0.057 0.0824
Mycobacterium ulcerans glutaminase 0.031 0.1072 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.1494 0.5621 0.5611
Brugia malayi Guanine nucleotide-binding protein alpha-6 subunit, putative 0.0064 0.0127 0.0105
Schistosoma mansoni GTP-binding protein (I) alpha-2 subunit gnai2 0.0064 0.0127 0.0157
Brugia malayi Guanine nucleotide-binding protein alpha-3 subunit, putative 0.0064 0.0127 0.0105
Echinococcus multilocularis gtp binding protein (I) alpha 1subunit 0.0064 0.0127 0.0187
Loa Loa (eye worm) RNA binding protein 0.0814 0.3009 0.2993
Echinococcus granulosus guanine nucleotide binding protein subunit 0.0064 0.0127 0.0187
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0179 0.057 0.0978
Schistosoma mansoni GTP-binding protein (q) alpha-11 subunit gna11 0.0064 0.0127 0.0157
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.1494 0.5621 0.5611
Brugia malayi Calcitonin receptor-like protein seb-1 0.2584 0.9806 0.9805
Brugia malayi RNA recognition motif domain containing protein 0.0814 0.3009 0.2993
Brugia malayi RNA binding protein 0.0814 0.3009 0.2993
Loa Loa (eye worm) isocitrate dehydrogenase 0.0225 0.0744 0.0723
Loa Loa (eye worm) MH1 domain-containing protein 0.0179 0.057 0.0549
Brugia malayi ImpB/MucB/SamB family protein 0.0044 0.005 0.0028
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0225 0.0744 1
Schistosoma mansoni tar DNA-binding protein 0.0814 0.3009 0.4496
Loa Loa (eye worm) MH2 domain-containing protein 0.0179 0.057 0.0549
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0225 0.0744 1
Brugia malayi hypothetical protein 0.0208 0.0681 0.066
Echinococcus multilocularis mothers against decapentaplegic 2 0.008 0.0189 0.0297
Echinococcus granulosus guanine nucleotide binding protein G protein 0.0064 0.0127 0.0187
Echinococcus multilocularis guanine nucleotide binding protein (G protein) 0.0064 0.0127 0.0187
Brugia malayi hypothetical protein 0.0453 0.1621 0.1602
Schistosoma mansoni GTP-binding protein (I) alpha subunit gnai 0.0064 0.0127 0.0157
Giardia lamblia Kinase, PLK 0.0107 0.0292 0.5
Schistosoma mansoni hypothetical protein 0.0071 0.0152 0.0195
Entamoeba histolytica hypothetical protein 0.0071 0.0152 0.15
Echinococcus granulosus GPCR family 2 0.0818 0.3021 0.5356
Echinococcus granulosus Smad4 0.0179 0.057 0.0978
Loa Loa (eye worm) hypothetical protein 0.1766 0.6665 0.6658
Toxoplasma gondii LsmAD domain-containing protein 0.0208 0.0681 0.9153
Onchocerca volvulus 0.0064 0.0127 0.0381
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0225 0.0744 1
Echinococcus granulosus guanine nucleotide binding protein subunit 0.0064 0.0127 0.0187
Schistosoma mansoni serine/threonine protein kinase 0.0107 0.0292 0.0406
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0225 0.0744 0.5
Brugia malayi MH2 domain containing protein 0.0179 0.057 0.0549
Loa Loa (eye worm) hypothetical protein 0.0044 0.005 0.0028
Brugia malayi MH2 domain containing protein 0.008 0.0189 0.0167
Loa Loa (eye worm) MH1 domain-containing protein 0.008 0.0189 0.0167
Loa Loa (eye worm) hypothetical protein 0.0064 0.0127 0.0105
Echinococcus multilocularis Smad4 0.0179 0.057 0.0978
Brugia malayi guanine nucleotide-binding protein G(o), alpha subunit, putative 0.0064 0.0127 0.0105
Trichomonas vaginalis CAMK family protein kinase 0.0107 0.0292 0.2105
Brugia malayi glutaminase DH11.1 0.031 0.1072 0.1052
Brugia malayi guanine nucleotide-binding protein alpha-7 subunit, putative 0.0064 0.0127 0.0105
Trichomonas vaginalis GTP-binding protein alpha subunit, gna, putative 0.0064 0.0127 0.0434
Schistosoma mansoni hypothetical protein 0.0333 0.116 0.1712
Brugia malayi MH1 domain containing protein 0.0179 0.057 0.0549
Trypanosoma cruzi PAB1-binding protein , putative 0.0208 0.0681 0.9153
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0071 0.0152 0.0231
Loa Loa (eye worm) TAR-binding protein 0.0814 0.3009 0.2993
Trypanosoma cruzi DNA polymerase eta, putative 0.0044 0.005 0.0677
Echinococcus granulosus TGF beta signal transducer SmadC 0.0179 0.057 0.0978
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0225 0.0744 1
Schistosoma mansoni tar DNA-binding protein 0.0814 0.3009 0.4496
Echinococcus granulosus mothers against decapentaplegic 6 0.008 0.0189 0.0297
Trypanosoma cruzi polo-like protein kinase, putative 0.0107 0.0292 0.3929
Brugia malayi GTP-binding regulatory protein alpha chain - starfish, putative 0.0064 0.0127 0.0105
Loa Loa (eye worm) hypothetical protein 0.0453 0.1621 0.1602
Schistosoma mansoni GTP-binding protein (q) alpha-11 subunit gna11 0.0064 0.0127 0.0157
Loa Loa (eye worm) Smad1 0.0179 0.057 0.0549
Echinococcus multilocularis mothers against decapentaplegic 6 0.008 0.0189 0.0297
Loa Loa (eye worm) guanine nucleotide-binding protein alpha-12 subunit 0.0064 0.0127 0.0105
Loa Loa (eye worm) glutaminase 0.031 0.1072 0.1052
Loa Loa (eye worm) transcription factor SMAD2 0.2634 1 1
Schistosoma mansoni DNA polymerase eta 0.0044 0.005 0.0042
Schistosoma mansoni hypothetical protein 0.0818 0.3021 0.4514
Schistosoma mansoni hypothetical protein 0.1766 0.6665 1
Echinococcus granulosus geminin 0.0333 0.116 0.2031
Toxoplasma gondii isocitrate dehydrogenase 0.0225 0.0744 1
Echinococcus granulosus smad 0.0179 0.057 0.0978
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.1494 0.5621 1
Loa Loa (eye worm) hypothetical protein 0.0064 0.0127 0.0105
Schistosoma mansoni GTP-binding protein alpha subunit gna 0.0064 0.0127 0.0157
Schistosoma mansoni hypothetical protein 0.0093 0.024 0.0327
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.1494 0.5621 1
Schistosoma mansoni smad 0.0179 0.057 0.0824
Brugia malayi G-protein alpha subunit 0.0064 0.0127 0.0105
Schistosoma mansoni GTP-binding protein (I) alpha-1subunit gnai1 0.0064 0.0127 0.0157
Schistosoma mansoni Smad4 0.008 0.0189 0.025
Schistosoma mansoni GTP-binding protein alpha subunit 0.0064 0.0127 0.0157
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0751 0.2766 1
Schistosoma mansoni smad 0.008 0.0189 0.025
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0225 0.0744 0.1289
Schistosoma mansoni GTP-binding protein (I) alpha-2 subunit gnai2 0.0064 0.0127 0.0157
Schistosoma mansoni GTP-binding protein alpha subunit gna 0.0064 0.0127 0.0157
Trichomonas vaginalis CAMK family protein kinase 0.0107 0.0292 0.2105
Loa Loa (eye worm) hypothetical protein 0.0751 0.2766 0.2749
Schistosoma mansoni transcription factor LCR-F1 0.0071 0.0152 0.0195
Schistosoma mansoni hypothetical protein 0.0333 0.116 0.1712
Schistosoma mansoni kinase 0.0054 0.009 0.0101
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0818 0.3021 0.5356
Schistosoma mansoni hypothetical protein 0.0818 0.3021 0.4514
Onchocerca volvulus 0.0064 0.0127 0.0381
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0225 0.0744 1
Brugia malayi latrophilin 2 splice variant baaae 0.1766 0.6665 0.6658
Onchocerca volvulus 0.0064 0.0127 0.0381
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0225 0.0744 0.1289
Schistosoma mansoni GTP-binding protein alpha subunit 0.0064 0.0127 0.0157
Echinococcus granulosus tar DNA binding protein 0.0814 0.3009 0.5335
Loa Loa (eye worm) glutaminase 2 0.031 0.1072 0.1052
Brugia malayi hypothetical protein 0.0071 0.0152 0.013
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.1494 0.5621 0.8428
Trichomonas vaginalis GTP-binding protein alpha subunit, gna, putative 0.0064 0.0127 0.0434
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0093 0.024 0.0388
Schistosoma mansoni Smad4 0.0179 0.057 0.0824
Loa Loa (eye worm) hypothetical protein 0.0818 0.3021 0.3005
Loa Loa (eye worm) hypothetical protein 0.0208 0.0681 0.066
Trichomonas vaginalis CAMK family protein kinase 0.0107 0.0292 0.2105

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 13.23 % Cell cycle arrest in human DU145 cells assessed as accumulation at G2/M phase at 2 uM after 48 hrs by propidium iodide staining-based flow cytometric analysis (Rvb = 15%) ChEMBL. 25462233
Activity (binding) = 63.96 % Inhibition of tubulin polymerization (unknown origin) at 5 uM measured every min for 1 hr by fluorescence-based assay ChEMBL. 25462233
IC50 (functional) = 1.56 uM Cytotoxicity against human MCF7 cells after 48 hrs by MTT assay ChEMBL. 25462233

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 25462233

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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